============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o78A2 MET 1 HA 0.00 -0.06 0.17 -0.75 4.52 3.88 1o78A2 MET 1 HB2 0.00 -0.00 0.08 -0.04 2.15 2.18 1o78A2 MET 1 HB3 0.00 0.02 0.15 -0.04 2.03 2.15 1o78A2 MET 1 HG2 0.00 0.01 0.08 -0.04 2.63 2.68 1o78A2 MET 1 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.47 1o78A2 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1o78A2 LYS 2 H 0.00 0.14 0.02 -0.55 8.42 8.02 1o78A2 LYS 2 HA 0.00 0.24 0.83 -0.75 4.32 4.63 1o78A2 LYS 2 HB2 0.00 0.02 0.03 -0.04 1.87 1.88 1o78A2 LYS 2 HB3 0.00 -0.05 0.20 -0.04 1.79 1.91 1o78A2 LYS 2 HG2 0.00 0.03 0.08 -0.04 1.46 1.52 1o78A2 LYS 2 HG3 0.00 0.03 -0.05 -0.04 1.46 1.41 1o78A2 LYS 2 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1o78A2 LYS 2 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 1o78A2 LYS 2 HE2 0.00 -0.01 0.01 -0.04 2.99 2.94 1o78A2 LYS 2 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 1o78A2 LEU 3 H 0.00 0.16 -0.31 -0.55 8.37 7.67 1o78A2 LEU 3 HA 0.00 0.08 0.68 -0.75 4.35 4.35 1o78A2 LEU 3 HB2 0.00 -0.06 0.08 -0.04 1.64 1.61 1o78A2 LEU 3 HB3 0.00 0.04 0.16 -0.04 1.64 1.80 1o78A2 LEU 3 HG 0.00 0.02 0.02 -0.04 1.64 1.63 1o78A2 LEU 3 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1o78A2 LEU 3 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 1o78A2 LYS 4 H 0.00 0.22 0.00 -0.55 8.42 8.09 1o78A2 LYS 4 HA 0.00 -0.02 0.29 -0.75 4.32 3.84 1o78A2 LYS 4 HB2 0.00 -0.05 -0.66 -0.04 1.87 1.11 1o78A2 LYS 4 HB3 0.00 0.13 0.04 -0.04 1.79 1.91 1o78A2 LYS 4 HG2 0.00 -0.04 0.08 -0.04 1.46 1.46 1o78A2 LYS 4 HG3 0.00 -0.01 0.05 -0.04 1.46 1.45 1o78A2 LYS 4 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1o78A2 LYS 4 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1o78A2 LYS 4 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1o78A2 LYS 4 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1o78A2 VAL 5 H 0.00 0.05 0.11 -0.55 8.24 7.85 1o78A2 VAL 5 HA 0.00 0.02 0.41 -0.75 4.13 3.81 1o78A2 VAL 5 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 1o78A2 VAL 5 HG13 0.00 -0.00 0.10 -0.04 0.97 1.02 1o78A2 VAL 5 HG23 0.00 0.02 -0.17 -0.04 0.95 0.76 1o78A2 THR 6 H 0.00 0.10 0.10 -0.55 8.28 7.93 1o78A2 THR 6 HA 0.00 0.18 0.88 -0.75 4.39 4.70 1o78A2 THR 6 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 1o78A2 THR 6 HG23 0.00 -0.02 -0.37 -0.04 1.22 0.79 1o78A2 VAL 7 H 0.00 0.21 0.20 -0.55 8.24 8.10 1o78A2 VAL 7 HA 0.00 0.18 0.84 -0.75 4.13 4.40 1o78A2 VAL 7 HB 0.00 0.04 -0.17 -0.04 2.12 1.95 1o78A2 VAL 7 HG13 0.00 -0.01 -0.01 -0.04 0.97 0.91 1o78A2 VAL 7 HG23 0.00 -0.03 -0.06 -0.04 0.95 0.83 1o78A2 ASN 8 H 0.00 0.21 0.11 -0.55 8.53 8.31 1o78A2 ASN 8 HA 0.00 0.19 0.89 -0.75 4.76 5.08 1o78A2 ASN 8 HB2 0.00 -0.06 -0.17 -0.04 2.88 2.61 1o78A2 ASN 8 HB3 0.00 -0.02 -0.05 -0.04 2.79 2.69 1o78A2 ASN 8 HD21 0.00 -0.04 -0.14 -0.04 7.03 6.81 1o78A2 ASN 8 HD22 0.00 0.04 -0.04 -0.04 7.74 7.71 1o78A2 GLY 9 H 0.00 0.30 0.11 -0.55 8.43 8.29 1o78A2 GLY 9 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 1o78A2 GLY 9 HA3 0.00 0.12 0.74 -0.51 4.01 4.37 1o78A2 ALA 10 H 0.00 0.11 0.06 -0.55 8.40 8.02 1o78A2 ALA 10 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 1o78A2 ALA 10 HB3 0.00 0.05 0.03 -0.04 1.41 1.45 1o78A2 GLY 11 H 0.00 -0.02 0.01 -0.55 8.43 7.87 1o78A2 GLY 11 HA2 0.00 0.30 0.88 -0.51 4.01 4.68 1o78A2 GLY 11 HA3 0.00 -0.03 0.29 -0.51 4.01 3.75 1o78A2 LYS 12 H 0.00 0.08 0.11 -0.55 8.42 8.06 1o78A2 LYS 12 HA 0.00 0.28 0.82 -0.75 4.32 4.67 1o78A2 LYS 12 HB2 0.00 -0.11 -0.03 -0.04 1.87 1.69 1o78A2 LYS 12 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 1o78A2 LYS 12 HG2 0.00 0.02 0.04 -0.04 1.46 1.47 1o78A2 LYS 12 HG3 0.00 0.07 -0.22 -0.04 1.46 1.27 1o78A2 LYS 12 HD2 0.00 0.05 -0.09 -0.04 1.69 1.60 1o78A2 LYS 12 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1o78A2 LYS 12 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1o78A2 LYS 12 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1o78A2 ALA 13 H 0.00 0.05 -0.11 -0.55 8.40 7.79 1o78A2 ALA 13 HA 0.00 0.12 0.81 -0.75 4.34 4.51 1o78A2 ALA 13 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 1o78A2 GLY 14 H 0.00 0.22 0.13 -0.55 8.43 8.23 1o78A2 GLY 14 HA2 0.00 -0.02 0.28 -0.51 4.01 3.76 1o78A2 GLY 14 HA3 0.00 0.24 0.75 -0.51 4.01 4.48 1o78A2 GLU 15 H 0.00 0.19 0.14 -0.55 8.60 8.38 1o78A2 GLU 15 HA 0.00 0.12 0.39 -0.75 4.29 4.04 1o78A2 GLU 15 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1o78A2 GLU 15 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 1o78A2 GLU 15 HG2 0.00 -0.24 0.13 -0.04 2.34 2.19 1o78A2 GLU 15 HG3 0.00 0.07 -0.13 -0.04 2.34 2.25 1o78A2 GLY 16 H 0.00 -0.09 -0.32 -0.55 8.43 7.48 1o78A2 GLY 16 HA2 0.00 -0.06 0.23 -0.51 4.01 3.67 1o78A2 GLY 16 HA3 0.00 0.23 0.68 -0.51 4.01 4.41 1o78A2 GLU 17 H 0.00 -0.12 -0.26 -0.55 8.60 7.67 1o78A2 GLU 17 HA 0.00 0.23 0.56 -0.75 4.29 4.32 1o78A2 GLU 17 HB2 0.00 -0.13 0.16 -0.04 2.09 2.08 1o78A2 GLU 17 HB3 0.00 -0.12 -0.05 -0.04 1.99 1.78 1o78A2 GLU 17 HG2 0.00 -0.03 -0.24 -0.04 2.34 2.02 1o78A2 GLU 17 HG3 0.00 -0.03 -0.18 -0.04 2.34 2.10 1o78A2 ILE 18 H 0.00 0.07 0.20 -0.55 8.25 7.96 1o78A2 ILE 18 HA 0.00 0.29 0.88 -0.75 4.18 4.59 1o78A2 ILE 18 HB 0.00 -0.13 0.24 -0.04 1.89 1.96 1o78A2 ILE 18 HG12 0.00 0.00 -0.02 -0.04 1.49 1.43 1o78A2 ILE 18 HG13 0.00 0.16 -0.44 -0.04 1.21 0.89 1o78A2 ILE 18 HG23 0.00 0.02 -0.05 -0.04 0.93 0.86 1o78A2 ILE 18 HD13 0.00 -0.00 0.11 -0.04 0.88 0.95 1o78A2 PRO 19 HA 0.00 0.24 0.21 -0.51 4.44 4.38 1o78A2 PRO 19 HB2 0.00 -0.04 -0.40 -0.04 2.28 1.80 1o78A2 PRO 19 HB3 0.00 -0.06 -0.59 -0.04 2.02 1.33 1o78A2 PRO 19 HG2 0.00 0.05 -0.15 -0.04 2.03 1.89 1o78A2 PRO 19 HG3 0.00 0.01 -0.10 -0.04 2.03 1.90 1o78A2 PRO 19 HD2 0.00 0.17 0.15 -0.04 3.68 3.95 1o78A2 PRO 19 HD3 0.00 0.17 -0.12 -0.04 3.65 3.66 1o78A2 ALA 20 H 0.00 0.30 0.07 -0.55 8.40 8.22 1o78A2 ALA 20 HA 0.00 0.20 0.40 -0.75 4.34 4.19 1o78A2 ALA 20 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1o78A2 PRO 21 HA 0.00 0.09 0.38 -0.51 4.44 4.40 1o78A2 PRO 21 HB2 0.00 0.02 0.06 -0.04 2.28 2.31 1o78A2 PRO 21 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1o78A2 PRO 21 HG2 0.00 0.03 -0.03 -0.04 2.03 1.98 1o78A2 PRO 21 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 1o78A2 PRO 21 HD2 0.00 0.07 0.14 -0.04 3.68 3.85 1o78A2 PRO 21 HD3 0.00 0.37 0.23 -0.04 3.65 4.21 1o78A2 LEU 22 H 0.00 0.04 -0.64 -0.55 8.37 7.23 1o78A2 LEU 22 HA 0.00 0.05 0.38 -0.75 4.35 4.03 1o78A2 LEU 22 HB2 0.00 -0.02 -0.60 -0.04 1.64 0.97 1o78A2 LEU 22 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1o78A2 LEU 22 HG 0.00 0.16 0.19 -0.04 1.64 1.95 1o78A2 LEU 22 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 1o78A2 LEU 22 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.81 1o78A2 ALA 23 H 0.00 0.05 -0.01 -0.55 8.40 7.90 1o78A2 ALA 23 HA 0.00 0.14 -0.27 -0.75 4.34 3.45 1o78A2 ALA 23 HB3 0.00 -0.00 -0.08 -0.04 1.41 1.29 1o78A2 GLY 24 H 0.00 -0.00 0.03 -0.55 8.43 7.91 1o78A2 GLY 24 HA2 0.00 0.19 0.57 -0.51 4.01 4.26 1o78A2 GLY 24 HA3 0.00 0.05 0.34 -0.51 4.01 3.89 1o78A2 THR 25 H 0.00 0.28 0.25 -0.55 8.28 8.26 1o78A2 THR 25 HA 0.00 0.05 1.06 -0.75 4.39 4.75 1o78A2 THR 25 HB 0.00 0.00 0.37 -0.04 4.32 4.65 1o78A2 THR 25 HG23 0.00 0.06 -0.08 -0.04 1.22 1.16 1o78A2 VAL 26 H 0.00 0.52 0.34 -0.55 8.24 8.55 1o78A2 VAL 26 HA 0.00 -0.01 0.53 -0.75 4.13 3.90 1o78A2 VAL 26 HB 0.00 0.15 0.24 -0.04 2.12 2.47 1o78A2 VAL 26 HG13 0.00 -0.05 -0.17 -0.04 0.97 0.72 1o78A2 VAL 26 HG23 0.00 -0.06 0.02 -0.04 0.95 0.87 1o78A2 SER 27 H 0.00 0.35 0.35 -0.55 8.46 8.61 1o78A2 SER 27 HA 0.00 0.20 0.83 -0.75 4.49 4.77 1o78A2 SER 27 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 1o78A2 SER 27 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83 1o78A2 LYS 28 H 0.00 0.26 0.28 -0.55 8.42 8.41 1o78A2 LYS 28 HA 0.00 0.10 0.54 -0.75 4.32 4.21 1o78A2 LYS 28 HB2 0.00 0.00 -0.52 -0.04 1.87 1.31 1o78A2 LYS 28 HB3 0.00 -0.04 -0.14 -0.04 1.79 1.58 1o78A2 LYS 28 HG2 0.00 -0.02 0.09 -0.04 1.46 1.48 1o78A2 LYS 28 HG3 0.00 0.11 0.13 -0.04 1.46 1.66 1o78A2 LYS 28 HD2 0.00 -0.04 -0.09 -0.04 1.69 1.52 1o78A2 LYS 28 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1o78A2 LYS 28 HE2 0.00 0.05 0.02 -0.04 2.99 3.02 1o78A2 LYS 28 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1o78A2 ILE 29 H 0.00 0.24 0.15 -0.55 8.25 8.08 1o78A2 ILE 29 HA 0.00 0.03 1.07 -0.75 4.18 4.52 1o78A2 ILE 29 HB 0.00 0.06 0.14 -0.04 1.89 2.05 1o78A2 ILE 29 HG12 0.00 -0.07 0.15 -0.04 1.49 1.52 1o78A2 ILE 29 HG13 0.00 0.15 0.01 -0.04 1.21 1.33 1o78A2 ILE 29 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 1o78A2 ILE 29 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1o78A2 LEU 30 H 0.00 0.28 -0.06 -0.55 8.37 8.03 1o78A2 LEU 30 HA 0.00 0.12 0.60 -0.75 4.35 4.31 1o78A2 LEU 30 HB2 0.00 0.08 -0.02 -0.04 1.64 1.66 1o78A2 LEU 30 HB3 0.00 -0.01 0.08 -0.04 1.64 1.66 1o78A2 LEU 30 HG 0.00 0.02 -0.09 -0.04 1.64 1.53 1o78A2 LEU 30 HD13 0.00 -0.02 -0.30 -0.04 0.93 0.56 1o78A2 LEU 30 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 1o78A2 VAL 31 H 0.00 0.15 -0.07 -0.55 8.24 7.78 1o78A2 VAL 31 HA 0.00 0.11 0.69 -0.75 4.13 4.18 1o78A2 VAL 31 HB 0.00 -0.02 0.12 -0.04 2.12 2.18 1o78A2 VAL 31 HG13 0.00 -0.04 -0.05 -0.04 0.97 0.84 1o78A2 VAL 31 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1o78A2 LYS 32 H 0.00 0.14 0.13 -0.55 8.42 8.14 1o78A2 LYS 32 HA 0.00 0.20 0.86 -0.75 4.32 4.62 1o78A2 LYS 32 HB2 0.00 0.01 -0.07 -0.04 1.87 1.77 1o78A2 LYS 32 HB3 0.00 0.06 -0.14 -0.04 1.79 1.68 1o78A2 LYS 32 HG2 0.00 -0.05 0.07 -0.04 1.46 1.44 1o78A2 LYS 32 HG3 0.00 0.09 -0.08 -0.04 1.46 1.43 1o78A2 LYS 32 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1o78A2 LYS 32 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.57 1o78A2 LYS 32 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1o78A2 LYS 32 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 1o78A2 GLU 33 H 0.00 0.17 0.11 -0.55 8.60 8.34 1o78A2 GLU 33 HA 0.00 -0.05 0.42 -0.75 4.29 3.90 1o78A2 GLU 33 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 1o78A2 GLU 33 HB3 0.00 0.07 0.06 -0.04 1.99 2.08 1o78A2 GLU 33 HG2 0.00 0.09 -0.11 -0.04 2.34 2.28 1o78A2 GLU 33 HG3 0.00 -0.17 -0.02 -0.04 2.34 2.10 1o78A2 GLY 34 H 0.00 0.16 0.18 -0.55 8.43 8.23 1o78A2 GLY 34 HA2 0.00 0.11 0.59 -0.51 4.01 4.21 1o78A2 GLY 34 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 1o78A2 ASP 35 H 0.00 0.15 0.01 -0.55 8.40 8.01 1o78A2 ASP 35 HA 0.00 0.20 0.86 -0.75 4.63 4.93 1o78A2 ASP 35 HB2 0.00 0.14 -0.09 -0.04 2.71 2.72 1o78A2 ASP 35 HB3 0.00 -0.05 -0.03 -0.04 2.70 2.58 1o78A2 THR 36 H 0.00 0.18 0.18 -0.55 8.28 8.09 1o78A2 THR 36 HA 0.00 0.10 0.94 -0.75 4.39 4.68 1o78A2 THR 36 HB 0.00 -0.01 0.16 -0.04 4.32 4.42 1o78A2 THR 36 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 1o78A2 VAL 37 H 0.00 0.62 0.39 -0.55 8.24 8.70 1o78A2 VAL 37 HA 0.00 0.17 0.87 -0.75 4.13 4.42 1o78A2 VAL 37 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 1o78A2 VAL 37 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.73 1o78A2 VAL 37 HG23 0.00 -0.02 0.01 -0.04 0.95 0.90 1o78A2 LYS 38 H 0.00 0.17 0.17 -0.55 8.42 8.20 1o78A2 LYS 38 HA 0.00 0.13 0.88 -0.75 4.32 4.57 1o78A2 LYS 38 HB2 0.00 -0.03 0.01 -0.04 1.87 1.81 1o78A2 LYS 38 HB3 0.00 0.08 -0.08 -0.04 1.79 1.75 1o78A2 LYS 38 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1o78A2 LYS 38 HG3 0.00 0.03 -0.39 -0.04 1.46 1.06 1o78A2 LYS 38 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1o78A2 LYS 38 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.57 1o78A2 LYS 38 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1o78A2 LYS 38 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1o78A2 ALA 39 H 0.00 0.11 -0.03 -0.55 8.40 7.93 1o78A2 ALA 39 HA 0.00 0.11 0.07 -0.75 4.34 3.76 1o78A2 ALA 39 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 1o78A2 GLY 40 H 0.00 0.32 0.11 -0.55 8.43 8.31 1o78A2 GLY 40 HA2 0.00 0.21 0.81 -0.51 4.01 4.52 1o78A2 GLY 40 HA3 0.00 0.02 0.29 -0.51 4.01 3.81 1o78A2 GLN 41 H 0.00 0.45 -0.17 -0.55 8.47 8.21 1o78A2 GLN 41 HA 0.00 0.08 0.50 -0.75 4.36 4.18 1o78A2 GLN 41 HB2 0.00 0.01 0.07 -0.04 2.15 2.19 1o78A2 GLN 41 HB3 0.00 -0.07 0.16 -0.04 2.02 2.07 1o78A2 GLN 41 HG2 0.00 0.09 -0.13 -0.04 2.40 2.32 1o78A2 GLN 41 HG3 0.00 0.02 0.00 -0.04 2.39 2.37 1o78A2 GLN 41 HE21 0.00 0.02 -0.10 -0.04 6.97 6.85 1o78A2 GLN 41 HE22 0.00 0.08 0.03 -0.04 7.69 7.76 1o78A2 THR 42 H 0.00 0.17 0.14 -0.55 8.28 8.04 1o78A2 THR 42 HA 0.00 0.09 -0.17 -0.75 4.39 3.55 1o78A2 THR 42 HB 0.00 0.01 0.14 -0.04 4.32 4.43 1o78A2 THR 42 HG23 0.00 -0.00 -0.01 -0.04 1.22 1.17 1o78A2 VAL 43 H 0.00 0.66 0.47 -0.55 8.24 8.82 1o78A2 VAL 43 HA 0.00 0.09 0.54 -0.75 4.13 4.01 1o78A2 VAL 43 HB 0.00 -0.10 0.07 -0.04 2.12 2.05 1o78A2 VAL 43 HG13 0.00 -0.01 0.01 -0.04 0.97 0.93 1o78A2 VAL 43 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 1o78A2 LEU 44 H 0.00 0.35 0.13 -0.55 8.37 8.30 1o78A2 LEU 44 HA 0.00 0.04 0.91 -0.75 4.35 4.55 1o78A2 LEU 44 HB2 0.00 -0.03 -0.22 -0.04 1.64 1.35 1o78A2 LEU 44 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 1o78A2 LEU 44 HG 0.00 0.01 0.10 -0.04 1.64 1.71 1o78A2 LEU 44 HD13 0.00 0.05 -0.03 -0.04 0.93 0.91 1o78A2 LEU 44 HD23 0.00 -0.00 -0.11 -0.04 0.89 0.74 1o78A2 VAL 45 H 0.00 0.44 0.30 -0.55 8.24 8.43 1o78A2 VAL 45 HA 0.00 0.13 0.97 -0.75 4.13 4.47 1o78A2 VAL 45 HB 0.00 0.03 0.23 -0.04 2.12 2.34 1o78A2 VAL 45 HG13 0.00 0.03 -0.08 -0.04 0.97 0.87 1o78A2 VAL 45 HG23 0.00 -0.03 -0.28 -0.04 0.95 0.60 1o78A2 LEU 46 H 0.00 0.40 0.17 -0.55 8.37 8.39 1o78A2 LEU 46 HA 0.00 0.29 0.94 -0.75 4.35 4.83 1o78A2 LEU 46 HB2 0.00 0.12 0.05 -0.04 1.64 1.76 1o78A2 LEU 46 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 1o78A2 LEU 46 HG 0.00 -0.01 -0.29 -0.04 1.64 1.30 1o78A2 LEU 46 HD13 0.00 0.02 -0.13 -0.04 0.93 0.78 1o78A2 LEU 46 HD23 0.00 -0.02 -0.32 -0.04 0.89 0.50 1o78A2 GLU 47 H 0.00 0.18 0.28 -0.55 8.60 8.51 1o78A2 GLU 47 HA 0.00 0.28 0.91 -0.75 4.29 4.73 1o78A2 GLU 47 HB2 0.00 0.09 0.08 -0.04 2.09 2.22 1o78A2 GLU 47 HB3 0.00 -0.07 0.00 -0.04 1.99 1.88 1o78A2 GLU 47 HG2 0.00 0.21 0.15 -0.04 2.34 2.66 1o78A2 GLU 47 HG3 0.00 -0.02 -0.25 -0.04 2.34 2.03 1o78A2 ALA 48 H 0.00 0.37 0.07 -0.55 8.40 8.29 1o78A2 ALA 48 HA 0.00 0.09 0.77 -0.75 4.34 4.45 1o78A2 ALA 48 HB3 0.00 0.03 -0.13 -0.04 1.41 1.26 1o78A2 MET 49 H 0.00 0.16 0.12 -0.55 8.47 8.20 1o78A2 MET 49 HA 0.00 0.04 0.32 -0.75 4.52 4.12 1o78A2 MET 49 HB2 0.00 -0.07 -0.59 -0.04 2.15 1.45 1o78A2 MET 49 HB3 0.00 0.08 0.17 -0.04 2.03 2.24 1o78A2 MET 49 HG2 0.00 -0.01 0.07 -0.04 2.63 2.66 1o78A2 MET 49 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.50 1o78A2 MET 49 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1o78A2 LYS 50 H 0.00 -0.02 -0.31 -0.55 8.42 7.54 1o78A2 LYS 50 HA 0.00 -0.01 0.23 -0.75 4.32 3.79 1o78A2 LYS 50 HB2 0.00 -0.09 -0.16 -0.04 1.87 1.58 1o78A2 LYS 50 HB3 0.00 0.24 0.01 -0.04 1.79 1.99 1o78A2 LYS 50 HG2 0.00 0.01 0.13 -0.04 1.46 1.56 1o78A2 LYS 50 HG3 0.00 -0.00 0.07 -0.04 1.46 1.48 1o78A2 LYS 50 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1o78A2 LYS 50 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1o78A2 LYS 50 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 1o78A2 LYS 50 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1o78A2 MET 51 H 0.00 -0.01 -0.24 -0.55 8.47 7.68 1o78A2 MET 51 HA 0.00 0.17 0.82 -0.75 4.52 4.76 1o78A2 MET 51 HB2 0.00 0.20 -0.18 -0.04 2.15 2.13 1o78A2 MET 51 HB3 0.00 -0.02 -0.04 -0.04 2.03 1.92 1o78A2 MET 51 HG2 0.00 -0.05 0.18 -0.04 2.63 2.72 1o78A2 MET 51 HG3 0.00 0.06 0.00 -0.04 2.56 2.58 1o78A2 MET 51 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1o78A2 GLU 52 H 0.00 0.17 0.17 -0.55 8.60 8.40 1o78A2 GLU 52 HA 0.00 0.21 0.90 -0.75 4.29 4.64 1o78A2 GLU 52 HB2 0.00 0.00 0.17 -0.04 2.09 2.22 1o78A2 GLU 52 HB3 0.00 -0.02 0.05 -0.04 1.99 1.98 1o78A2 GLU 52 HG2 0.00 0.07 -0.10 -0.04 2.34 2.26 1o78A2 GLU 52 HG3 0.00 -0.03 -0.10 -0.04 2.34 2.17 1o78A2 THR 53 H 0.00 0.41 0.14 -0.55 8.28 8.28 1o78A2 THR 53 HA 0.00 0.22 0.87 -0.75 4.39 4.73 1o78A2 THR 53 HB 0.00 -0.13 0.05 -0.04 4.32 4.20 1o78A2 THR 53 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 1o78A2 GLU 54 H 0.00 0.16 -0.07 -0.55 8.60 8.15 1o78A2 GLU 54 HA 0.00 0.03 0.47 -0.75 4.29 4.04 1o78A2 GLU 54 HB2 0.00 0.01 0.16 -0.04 2.09 2.22 1o78A2 GLU 54 HB3 0.00 0.00 -0.01 -0.04 1.99 1.94 1o78A2 GLU 54 HG2 0.00 0.01 0.03 -0.04 2.34 2.34 1o78A2 GLU 54 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1o78A2 ILE 55 H 0.00 0.57 0.37 -0.55 8.25 8.64 1o78A2 ILE 55 HA 0.00 0.18 0.77 -0.75 4.18 4.38 1o78A2 ILE 55 HB 0.00 -0.26 0.33 -0.04 1.89 1.91 1o78A2 ILE 55 HG12 0.00 0.12 -0.16 -0.04 1.49 1.41 1o78A2 ILE 55 HG13 0.00 -0.12 -0.28 -0.04 1.21 0.77 1o78A2 ILE 55 HG23 0.00 0.03 -0.10 -0.04 0.93 0.82 1o78A2 ILE 55 HD13 0.00 0.02 -0.22 -0.04 0.88 0.64 1o78A2 ASN 56 H 0.00 0.27 -0.04 -0.55 8.53 8.21 1o78A2 ASN 56 HA 0.00 0.00 -0.27 -0.75 4.76 3.74 1o78A2 ASN 56 HB2 0.00 -0.11 -0.10 -0.04 2.88 2.63 1o78A2 ASN 56 HB3 0.00 0.03 -0.02 -0.04 2.79 2.75 1o78A2 ASN 56 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 1o78A2 ASN 56 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 1o78A2 ALA 57 H 0.00 0.52 0.12 -0.55 8.40 8.50 1o78A2 ALA 57 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1o78A2 ALA 57 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 1o78A2 PRO 58 HA 0.00 0.12 0.44 -0.51 4.44 4.49 1o78A2 PRO 58 HB2 0.00 0.05 -0.04 -0.04 2.28 2.25 1o78A2 PRO 58 HB3 0.00 0.04 0.09 -0.04 2.02 2.10 1o78A2 PRO 58 HG2 0.00 0.06 0.02 -0.04 2.03 2.07 1o78A2 PRO 58 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1o78A2 PRO 58 HD2 0.00 0.08 0.16 -0.04 3.68 3.87 1o78A2 PRO 58 HD3 0.00 0.14 0.15 -0.04 3.65 3.89 1o78A2 THR 59 H 0.00 0.20 -0.17 -0.55 8.28 7.76 1o78A2 THR 59 HA 0.00 0.03 0.36 -0.75 4.39 4.02 1o78A2 THR 59 HB 0.00 0.25 -0.19 -0.04 4.32 4.35 1o78A2 THR 59 HG23 0.00 0.01 -0.28 -0.04 1.22 0.91 1o78A2 ASP 60 H 0.00 0.13 0.12 -0.55 8.40 8.11 1o78A2 ASP 60 HA 0.00 0.06 0.50 -0.75 4.63 4.44 1o78A2 ASP 60 HB2 0.00 -0.02 0.24 -0.04 2.71 2.89 1o78A2 ASP 60 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 1o78A2 GLY 61 H 0.00 0.45 0.32 -0.55 8.43 8.65 1o78A2 GLY 61 HA2 0.00 0.15 0.32 -0.51 4.01 3.97 1o78A2 GLY 61 HA3 0.00 0.02 0.37 -0.51 4.01 3.88 1o78A2 LYS 62 H 0.00 0.16 0.18 -0.55 8.42 8.20 1o78A2 LYS 62 HA 0.00 0.17 1.09 -0.75 4.32 4.83 1o78A2 LYS 62 HB2 0.00 -0.04 -0.01 -0.04 1.87 1.78 1o78A2 LYS 62 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1o78A2 LYS 62 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 1o78A2 LYS 62 HG3 0.00 -0.05 -0.52 -0.04 1.46 0.85 1o78A2 LYS 62 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1o78A2 LYS 62 HD3 0.00 -0.01 -0.10 -0.04 1.68 1.52 1o78A2 LYS 62 HE2 0.00 0.06 -0.09 -0.04 2.99 2.92 1o78A2 LYS 62 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.82 1o78A2 VAL 63 H 0.00 0.54 0.35 -0.55 8.24 8.59 1o78A2 VAL 63 HA 0.00 0.14 0.61 -0.75 4.13 4.12 1o78A2 VAL 63 HB 0.00 -0.03 0.32 -0.04 2.12 2.37 1o78A2 VAL 63 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1o78A2 VAL 63 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1o78A2 GLU 64 H 0.00 0.66 0.39 -0.55 8.60 9.10 1o78A2 GLU 64 HA 0.00 0.20 0.88 -0.75 4.29 4.61 1o78A2 GLU 64 HB2 0.00 -0.00 -0.08 -0.04 2.09 1.97 1o78A2 GLU 64 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 1o78A2 GLU 64 HG2 0.00 0.13 -0.30 -0.04 2.34 2.13 1o78A2 GLU 64 HG3 0.00 -0.15 -0.06 -0.04 2.34 2.09 1o78A2 LYS 65 H 0.00 0.11 0.13 -0.55 8.42 8.11 1o78A2 LYS 65 HA 0.00 0.06 0.42 -0.75 4.32 4.05 1o78A2 LYS 65 HB2 0.00 -0.01 -0.65 -0.04 1.87 1.17 1o78A2 LYS 65 HB3 0.00 -0.06 -0.05 -0.04 1.79 1.63 1o78A2 LYS 65 HG2 0.00 0.15 0.21 -0.04 1.46 1.78 1o78A2 LYS 65 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.37 1o78A2 LYS 65 HD2 0.00 -0.02 -0.23 -0.04 1.69 1.40 1o78A2 LYS 65 HD3 0.00 -0.05 0.06 -0.04 1.68 1.66 1o78A2 LYS 65 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1o78A2 LYS 65 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1o78A2 VAL 66 H 0.00 0.20 0.13 -0.55 8.24 8.02 1o78A2 VAL 66 HA 0.00 -0.02 0.94 -0.75 4.13 4.29 1o78A2 VAL 66 HB 0.00 0.04 0.14 -0.04 2.12 2.26 1o78A2 VAL 66 HG13 0.00 0.05 -0.00 -0.04 0.97 0.97 1o78A2 VAL 66 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 1o78A2 LEU 67 H 0.00 0.24 0.23 -0.55 8.37 8.30 1o78A2 LEU 67 HA 0.00 0.20 0.84 -0.75 4.35 4.64 1o78A2 LEU 67 HB2 0.00 0.02 -0.03 -0.04 1.64 1.59 1o78A2 LEU 67 HB3 0.00 -0.03 -0.19 -0.04 1.64 1.38 1o78A2 LEU 67 HG 0.00 0.14 -0.06 -0.04 1.64 1.67 1o78A2 LEU 67 HD13 0.00 -0.03 -0.34 -0.04 0.93 0.52 1o78A2 LEU 67 HD23 0.00 -0.05 -0.30 -0.04 0.89 0.50 1o78A2 VAL 68 H 0.00 0.22 0.23 -0.55 8.24 8.14 1o78A2 VAL 68 HA 0.00 0.05 0.42 -0.75 4.13 3.84 1o78A2 VAL 68 HB 0.00 -0.02 0.22 -0.04 2.12 2.28 1o78A2 VAL 68 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 1o78A2 VAL 68 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 1o78A2 LYS 69 H 0.00 0.14 0.22 -0.55 8.42 8.23 1o78A2 LYS 69 HA 0.00 0.20 0.86 -0.75 4.32 4.63 1o78A2 LYS 69 HB2 0.00 -0.06 0.12 -0.04 1.87 1.89 1o78A2 LYS 69 HB3 0.00 0.01 -0.06 -0.04 1.79 1.70 1o78A2 LYS 69 HG2 0.00 0.14 -0.18 -0.04 1.46 1.37 1o78A2 LYS 69 HG3 0.00 0.10 -0.11 -0.04 1.46 1.41 1o78A2 LYS 69 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 1o78A2 LYS 69 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 1o78A2 LYS 69 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1o78A2 LYS 69 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95 1o78A2 GLU 70 H 0.00 0.18 0.05 -0.55 8.60 8.28 1o78A2 GLU 70 HA 0.00 0.04 0.20 -0.75 4.29 3.77 1o78A2 GLU 70 HB2 0.00 -0.04 0.20 -0.04 2.09 2.21 1o78A2 GLU 70 HB3 0.00 0.13 0.18 -0.04 1.99 2.25 1o78A2 GLU 70 HG2 0.00 0.08 0.10 -0.04 2.34 2.48 1o78A2 GLU 70 HG3 0.00 -0.08 -0.17 -0.04 2.34 2.05 1o78A2 ARG 71 H 0.00 0.47 0.24 -0.55 8.46 8.62 1o78A2 ARG 71 HA 0.00 0.06 0.41 -0.75 4.34 4.06 1o78A2 ARG 71 HB2 0.00 -0.11 -0.75 -0.04 1.90 1.00 1o78A2 ARG 71 HB3 0.00 -0.04 -0.11 -0.04 1.80 1.61 1o78A2 ARG 71 HG2 0.00 -0.07 0.10 -0.04 1.67 1.66 1o78A2 ARG 71 HG3 0.00 0.24 0.30 -0.04 1.67 2.17 1o78A2 ARG 71 HD2 0.00 0.00 -0.02 -0.04 3.22 3.16 1o78A2 ARG 71 HD3 0.00 -0.05 -0.04 -0.04 3.22 3.09 1o78A2 ASP 72 H 0.00 0.11 0.14 -0.55 8.40 8.11 1o78A2 ASP 72 HA 0.00 0.01 0.49 -0.75 4.63 4.38 1o78A2 ASP 72 HB2 0.00 -0.03 0.22 -0.04 2.71 2.86 1o78A2 ASP 72 HB3 0.00 -0.05 0.27 -0.04 2.70 2.88 1o78A2 ALA 73 H 0.00 0.17 0.39 -0.55 8.40 8.41 1o78A2 ALA 73 HA 0.00 0.05 1.16 -0.75 4.34 4.80 1o78A2 ALA 73 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 1o78A2 VAL 74 H 0.00 0.16 -0.06 -0.55 8.24 7.79 1o78A2 VAL 74 HA 0.00 -0.18 0.41 -0.75 4.13 3.61 1o78A2 VAL 74 HB 0.00 0.30 -0.12 -0.04 2.12 2.26 1o78A2 VAL 74 HG13 0.00 -0.03 0.08 -0.04 0.97 0.98 1o78A2 VAL 74 HG23 0.00 -0.01 -0.04 -0.04 0.95 0.85 1o78A2 GLN 75 H 0.00 0.03 0.16 -0.55 8.47 8.11 1o78A2 GLN 75 HA 0.00 -0.07 0.46 -0.75 4.36 4.00 1o78A2 GLN 75 HB2 0.00 0.05 -0.49 -0.04 2.15 1.66 1o78A2 GLN 75 HB3 0.00 0.07 0.18 -0.04 2.02 2.23 1o78A2 GLN 75 HG2 0.00 -0.06 0.11 -0.04 2.40 2.41 1o78A2 GLN 75 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 1o78A2 GLN 75 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 1o78A2 GLN 75 HE22 0.00 -0.01 0.02 -0.04 7.69 7.65 1o78A2 GLY 76 H 0.00 0.05 0.13 -0.55 8.43 8.06 1o78A2 GLY 76 HA2 0.00 -0.15 0.42 -0.51 4.01 3.77 1o78A2 GLY 76 HA3 0.00 0.28 0.79 -0.51 4.01 4.57 1o78A2 GLY 77 H 0.00 0.38 0.19 -0.55 8.43 8.46 1o78A2 GLY 77 HA2 0.00 0.17 0.73 -0.51 4.01 4.40 1o78A2 GLY 77 HA3 0.00 0.05 0.30 -0.51 4.01 3.85 1o78A2 GLN 78 H 0.00 0.10 -0.39 -0.55 8.47 7.63 1o78A2 GLN 78 HA 0.00 0.05 0.62 -0.75 4.36 4.28 1o78A2 GLN 78 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 1o78A2 GLN 78 HB3 0.00 0.14 -0.03 -0.04 2.02 2.09 1o78A2 GLN 78 HG2 0.00 0.02 -0.00 -0.04 2.40 2.37 1o78A2 GLN 78 HG3 0.00 -0.06 -0.14 -0.04 2.39 2.15 1o78A2 GLN 78 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 1o78A2 GLN 78 HE22 0.00 0.01 0.02 -0.04 7.69 7.67 1o78A2 GLY 79 H 0.00 0.17 0.01 -0.55 8.43 8.06 1o78A2 GLY 79 HA2 0.00 -0.00 0.19 -0.51 4.01 3.69 1o78A2 GLY 79 HA3 0.00 0.02 0.00 -0.51 4.01 3.52 1o78A2 LEU 80 H 0.00 -0.04 -0.08 -0.55 8.37 7.71 1o78A2 LEU 80 HA 0.00 0.18 0.84 -0.75 4.35 4.62 1o78A2 LEU 80 HB2 0.00 0.12 0.21 -0.04 1.64 1.93 1o78A2 LEU 80 HB3 0.00 -0.05 0.02 -0.04 1.64 1.57 1o78A2 LEU 80 HG 0.00 0.01 -0.49 -0.04 1.64 1.11 1o78A2 LEU 80 HD13 0.00 0.03 -0.14 -0.04 0.93 0.78 1o78A2 LEU 80 HD23 0.00 0.03 0.01 -0.04 0.89 0.88 1o78A2 ILE 81 H 0.00 0.21 0.24 -0.55 8.25 8.16 1o78A2 ILE 81 HA 0.00 0.07 0.98 -0.75 4.18 4.48 1o78A2 ILE 81 HB 0.00 0.03 -0.05 -0.04 1.89 1.83 1o78A2 ILE 81 HG12 0.00 -0.04 0.11 -0.04 1.49 1.52 1o78A2 ILE 81 HG13 0.00 0.03 -0.01 -0.04 1.21 1.19 1o78A2 ILE 81 HG23 0.00 0.06 -0.23 -0.04 0.93 0.72 1o78A2 ILE 81 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 1o78A2 LYS 82 H 0.00 0.42 0.21 -0.55 8.42 8.49 1o78A2 LYS 82 HA 0.00 0.18 0.67 -0.75 4.32 4.42 1o78A2 LYS 82 HB2 0.00 0.00 0.01 -0.04 1.87 1.84 1o78A2 LYS 82 HB3 0.00 -0.07 0.26 -0.04 1.79 1.93 1o78A2 LYS 82 HG2 0.00 -0.05 -0.20 -0.04 1.46 1.16 1o78A2 LYS 82 HG3 0.00 0.06 -0.19 -0.04 1.46 1.29 1o78A2 LYS 82 HD2 0.00 -0.10 -0.13 -0.04 1.69 1.42 1o78A2 LYS 82 HD3 0.00 0.05 -0.11 -0.04 1.68 1.58 1o78A2 LYS 82 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 1o78A2 LYS 82 HE3 0.00 0.03 -0.12 -0.04 2.99 2.85 1o78A2 ILE 83 H 0.00 0.44 0.10 -0.55 8.25 8.24 1o78A2 ILE 83 HA 0.00 0.10 0.93 -0.75 4.18 4.45 1o78A2 ILE 83 HB 0.00 0.07 0.03 -0.04 1.89 1.95 1o78A2 ILE 83 HG12 0.00 -0.01 -0.31 -0.04 1.49 1.14 1o78A2 ILE 83 HG13 0.00 -0.14 -0.77 -0.04 1.21 0.26 1o78A2 ILE 83 HG23 0.00 0.02 -0.29 -0.04 0.93 0.62 1o78A2 ILE 83 HD13 0.00 0.02 -0.12 -0.04 0.88 0.73 1o78A2 GLY 84 H 0.00 0.29 0.06 -0.55 8.43 8.24 1o78A2 GLY 84 HA2 0.00 0.02 0.12 -0.51 4.01 3.64 1o78A2 GLY 84 HA3 0.00 0.24 0.59 -0.51 4.01 4.33